USER MOD reduce.3.24.130724 H: found=0, std=0, add=367, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 367 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Single : A 1 GLY N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 6 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 9 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 10 GLN : amide:sc= -0.249 X(o=-0.25,f=0) USER MOD Single : A 13 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 17 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 ASN : amide:sc= 0 X(o=0,f=-0.055) USER MOD Single : A 27 THR OG1 : rot 180:sc= 0 USER MOD Single : A 28 THR OG1 : rot 180:sc= 0.105 USER MOD Single : A 29 HIS : no HD1:sc= -0.202 X(o=-0.2,f=-0.43) USER MOD Single : A 33 SER OG : rot 180:sc= 0 USER MOD Single : A 38 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 39 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 40 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 41 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 42 HIS : no HD1:sc= -0.0186 X(o=-0.019,f=-0.028) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -33.031 7.416 1.494 1.00 0.00 N ATOM 2 CA GLY A 1 -31.903 6.857 0.700 1.00 0.00 C ATOM 3 C GLY A 1 -31.758 5.358 0.868 1.00 0.00 C ATOM 4 O GLY A 1 -31.370 4.883 1.936 1.00 0.00 O ATOM 0 H1 GLY A 1 -33.086 8.444 1.343 1.00 0.00 H new ATOM 0 H2 GLY A 1 -33.922 6.973 1.191 1.00 0.00 H new ATOM 0 H3 GLY A 1 -32.874 7.222 2.504 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -32.056 7.087 -0.354 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -30.975 7.344 1.001 1.00 0.00 H new ATOM 10 N LYS A 2 -32.070 4.610 -0.186 1.00 0.00 N ATOM 11 CA LYS A 2 -31.973 3.157 -0.146 1.00 0.00 C ATOM 12 C LYS A 2 -30.546 2.715 0.167 1.00 0.00 C ATOM 13 O LYS A 2 -29.584 3.379 -0.218 1.00 0.00 O ATOM 14 CB LYS A 2 -32.426 2.556 -1.481 1.00 0.00 C ATOM 15 CG LYS A 2 -31.662 3.096 -2.679 1.00 0.00 C ATOM 16 CD LYS A 2 -30.432 2.254 -2.981 1.00 0.00 C ATOM 17 CE LYS A 2 -30.682 1.293 -4.134 1.00 0.00 C ATOM 18 NZ LYS A 2 -31.625 0.206 -3.756 1.00 0.00 N ATOM 0 H LYS A 2 -32.392 4.987 -1.077 1.00 0.00 H new ATOM 0 HA LYS A 2 -32.628 2.796 0.647 1.00 0.00 H new ATOM 0 HB2 LYS A 2 -32.307 1.473 -1.442 1.00 0.00 H new ATOM 0 HB3 LYS A 2 -33.489 2.755 -1.618 1.00 0.00 H new ATOM 0 HG2 LYS A 2 -32.316 3.113 -3.551 1.00 0.00 H new ATOM 0 HG3 LYS A 2 -31.361 4.126 -2.486 1.00 0.00 H new ATOM 0 HD2 LYS A 2 -29.594 2.907 -3.226 1.00 0.00 H new ATOM 0 HD3 LYS A 2 -30.148 1.691 -2.092 1.00 0.00 H new ATOM 0 HE2 LYS A 2 -31.085 1.843 -4.984 1.00 0.00 H new ATOM 0 HE3 LYS A 2 -29.736 0.857 -4.455 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 -31.769 -0.427 -4.569 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 -31.230 -0.336 -2.961 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 -32.537 0.620 -3.474 1.00 0.00 H new ATOM 32 N ILE A 3 -30.418 1.595 0.871 1.00 0.00 N ATOM 33 CA ILE A 3 -29.117 1.064 1.243 1.00 0.00 C ATOM 34 C ILE A 3 -28.211 0.899 0.023 1.00 0.00 C ATOM 35 O ILE A 3 -28.422 0.008 -0.800 1.00 0.00 O ATOM 36 CB ILE A 3 -29.258 -0.298 1.947 1.00 0.00 C ATOM 37 CG1 ILE A 3 -30.381 -0.256 2.987 1.00 0.00 C ATOM 38 CG2 ILE A 3 -27.944 -0.681 2.600 1.00 0.00 C ATOM 39 CD1 ILE A 3 -31.549 -1.157 2.651 1.00 0.00 C ATOM 0 H ILE A 3 -31.207 1.036 1.196 1.00 0.00 H new ATOM 0 HA ILE A 3 -28.666 1.783 1.927 1.00 0.00 H new ATOM 0 HB ILE A 3 -29.515 -1.051 1.202 1.00 0.00 H new ATOM 0 HG12 ILE A 3 -29.977 -0.544 3.958 1.00 0.00 H new ATOM 0 HG13 ILE A 3 -30.739 0.769 3.082 1.00 0.00 H new ATOM 0 HG21 ILE A 3 -28.052 -1.646 3.096 1.00 0.00 H new ATOM 0 HG22 ILE A 3 -27.166 -0.749 1.840 1.00 0.00 H new ATOM 0 HG23 ILE A 3 -27.668 0.076 3.334 1.00 0.00 H new ATOM 0 HD11 ILE A 3 -32.307 -1.077 3.431 1.00 0.00 H new ATOM 0 HD12 ILE A 3 -31.978 -0.855 1.696 1.00 0.00 H new ATOM 0 HD13 ILE A 3 -31.205 -2.189 2.584 1.00 0.00 H new ATOM 51 N PRO A 4 -27.184 1.761 -0.112 1.00 0.00 N ATOM 52 CA PRO A 4 -26.250 1.702 -1.238 1.00 0.00 C ATOM 53 C PRO A 4 -25.237 0.572 -1.095 1.00 0.00 C ATOM 54 O PRO A 4 -24.269 0.686 -0.338 1.00 0.00 O ATOM 55 CB PRO A 4 -25.551 3.058 -1.180 1.00 0.00 C ATOM 56 CG PRO A 4 -25.572 3.423 0.264 1.00 0.00 C ATOM 57 CD PRO A 4 -26.853 2.859 0.819 1.00 0.00 C ATOM 0 HA PRO A 4 -26.758 1.506 -2.182 1.00 0.00 H new ATOM 0 HB2 PRO A 4 -24.531 2.996 -1.560 1.00 0.00 H new ATOM 0 HB3 PRO A 4 -26.072 3.800 -1.785 1.00 0.00 H new ATOM 0 HG2 PRO A 4 -24.707 3.010 0.783 1.00 0.00 H new ATOM 0 HG3 PRO A 4 -25.534 4.505 0.393 1.00 0.00 H new ATOM 0 HD2 PRO A 4 -26.722 2.494 1.838 1.00 0.00 H new ATOM 0 HD3 PRO A 4 -27.642 3.611 0.849 1.00 0.00 H new ATOM 65 N VAL A 5 -25.462 -0.518 -1.820 1.00 0.00 N ATOM 66 CA VAL A 5 -24.570 -1.665 -1.775 1.00 0.00 C ATOM 67 C VAL A 5 -23.148 -1.275 -2.156 1.00 0.00 C ATOM 68 O VAL A 5 -22.182 -1.878 -1.689 1.00 0.00 O ATOM 69 CB VAL A 5 -25.056 -2.782 -2.717 1.00 0.00 C ATOM 70 CG1 VAL A 5 -24.328 -4.073 -2.414 1.00 0.00 C ATOM 71 CG2 VAL A 5 -26.561 -2.973 -2.600 1.00 0.00 C ATOM 0 H VAL A 5 -26.258 -0.629 -2.448 1.00 0.00 H new ATOM 0 HA VAL A 5 -24.575 -2.032 -0.749 1.00 0.00 H new ATOM 0 HB VAL A 5 -24.834 -2.489 -3.743 1.00 0.00 H new ATOM 0 HG11 VAL A 5 -24.680 -4.856 -3.086 1.00 0.00 H new ATOM 0 HG12 VAL A 5 -23.257 -3.928 -2.555 1.00 0.00 H new ATOM 0 HG13 VAL A 5 -24.522 -4.367 -1.382 1.00 0.00 H new ATOM 0 HG21 VAL A 5 -26.881 -3.767 -3.275 1.00 0.00 H new ATOM 0 HG22 VAL A 5 -26.815 -3.244 -1.575 1.00 0.00 H new ATOM 0 HG23 VAL A 5 -27.067 -2.045 -2.866 1.00 0.00 H new ATOM 81 N LYS A 6 -23.023 -0.263 -3.009 1.00 0.00 N ATOM 82 CA LYS A 6 -21.717 0.207 -3.451 1.00 0.00 C ATOM 83 C LYS A 6 -20.895 0.704 -2.268 1.00 0.00 C ATOM 84 O LYS A 6 -19.679 0.517 -2.222 1.00 0.00 O ATOM 85 CB LYS A 6 -21.870 1.324 -4.486 1.00 0.00 C ATOM 86 CG LYS A 6 -21.968 0.817 -5.916 1.00 0.00 C ATOM 87 CD LYS A 6 -23.384 0.949 -6.463 1.00 0.00 C ATOM 88 CE LYS A 6 -23.507 2.134 -7.410 1.00 0.00 C ATOM 89 NZ LYS A 6 -23.478 3.431 -6.680 1.00 0.00 N ATOM 0 H LYS A 6 -23.811 0.247 -3.407 1.00 0.00 H new ATOM 0 HA LYS A 6 -21.195 -0.631 -3.912 1.00 0.00 H new ATOM 0 HB2 LYS A 6 -22.763 1.905 -4.253 1.00 0.00 H new ATOM 0 HB3 LYS A 6 -21.019 2.001 -4.407 1.00 0.00 H new ATOM 0 HG2 LYS A 6 -21.279 1.377 -6.549 1.00 0.00 H new ATOM 0 HG3 LYS A 6 -21.659 -0.227 -5.954 1.00 0.00 H new ATOM 0 HD2 LYS A 6 -23.660 0.033 -6.986 1.00 0.00 H new ATOM 0 HD3 LYS A 6 -24.085 1.068 -5.637 1.00 0.00 H new ATOM 0 HE2 LYS A 6 -22.693 2.106 -8.134 1.00 0.00 H new ATOM 0 HE3 LYS A 6 -24.437 2.054 -7.973 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 -23.564 4.214 -7.359 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 -24.270 3.468 -6.007 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 -22.580 3.519 -6.163 1.00 0.00 H new ATOM 103 N ALA A 7 -21.568 1.333 -1.312 1.00 0.00 N ATOM 104 CA ALA A 7 -20.902 1.852 -0.124 1.00 0.00 C ATOM 105 C ALA A 7 -20.196 0.734 0.632 1.00 0.00 C ATOM 106 O ALA A 7 -19.000 0.819 0.915 1.00 0.00 O ATOM 107 CB ALA A 7 -21.904 2.552 0.779 1.00 0.00 C ATOM 0 H ALA A 7 -22.575 1.496 -1.336 1.00 0.00 H new ATOM 0 HA ALA A 7 -20.151 2.576 -0.441 1.00 0.00 H new ATOM 0 HB1 ALA A 7 -21.393 2.935 1.662 1.00 0.00 H new ATOM 0 HB2 ALA A 7 -22.364 3.380 0.239 1.00 0.00 H new ATOM 0 HB3 ALA A 7 -22.675 1.845 1.084 1.00 0.00 H new ATOM 113 N ILE A 8 -20.942 -0.320 0.948 1.00 0.00 N ATOM 114 CA ILE A 8 -20.390 -1.461 1.666 1.00 0.00 C ATOM 115 C ILE A 8 -19.352 -2.182 0.820 1.00 0.00 C ATOM 116 O ILE A 8 -18.279 -2.547 1.306 1.00 0.00 O ATOM 117 CB ILE A 8 -21.493 -2.461 2.060 1.00 0.00 C ATOM 118 CG1 ILE A 8 -22.697 -1.727 2.657 1.00 0.00 C ATOM 119 CG2 ILE A 8 -20.949 -3.487 3.044 1.00 0.00 C ATOM 120 CD1 ILE A 8 -24.014 -2.124 2.028 1.00 0.00 C ATOM 0 H ILE A 8 -21.932 -0.407 0.717 1.00 0.00 H new ATOM 0 HA ILE A 8 -19.920 -1.073 2.570 1.00 0.00 H new ATOM 0 HB ILE A 8 -21.823 -2.984 1.162 1.00 0.00 H new ATOM 0 HG12 ILE A 8 -22.740 -1.925 3.728 1.00 0.00 H new ATOM 0 HG13 ILE A 8 -22.555 -0.653 2.537 1.00 0.00 H new ATOM 0 HG21 ILE A 8 -21.740 -4.187 3.314 1.00 0.00 H new ATOM 0 HG22 ILE A 8 -20.124 -4.031 2.584 1.00 0.00 H new ATOM 0 HG23 ILE A 8 -20.593 -2.979 3.940 1.00 0.00 H new ATOM 0 HD11 ILE A 8 -24.824 -1.566 2.498 1.00 0.00 H new ATOM 0 HD12 ILE A 8 -23.990 -1.900 0.962 1.00 0.00 H new ATOM 0 HD13 ILE A 8 -24.178 -3.192 2.171 1.00 0.00 H new ATOM 132 N LYS A 9 -19.677 -2.385 -0.449 1.00 0.00 N ATOM 133 CA LYS A 9 -18.779 -3.066 -1.375 1.00 0.00 C ATOM 134 C LYS A 9 -17.478 -2.287 -1.540 1.00 0.00 C ATOM 135 O LYS A 9 -16.405 -2.874 -1.694 1.00 0.00 O ATOM 136 CB LYS A 9 -19.456 -3.247 -2.735 1.00 0.00 C ATOM 137 CG LYS A 9 -19.159 -4.586 -3.388 1.00 0.00 C ATOM 138 CD LYS A 9 -18.989 -4.448 -4.893 1.00 0.00 C ATOM 139 CE LYS A 9 -19.691 -5.572 -5.639 1.00 0.00 C ATOM 140 NZ LYS A 9 -19.573 -5.415 -7.116 1.00 0.00 N ATOM 0 H LYS A 9 -20.560 -2.087 -0.864 1.00 0.00 H new ATOM 0 HA LYS A 9 -18.545 -4.047 -0.961 1.00 0.00 H new ATOM 0 HB2 LYS A 9 -20.534 -3.143 -2.612 1.00 0.00 H new ATOM 0 HB3 LYS A 9 -19.133 -2.447 -3.402 1.00 0.00 H new ATOM 0 HG2 LYS A 9 -18.252 -5.009 -2.956 1.00 0.00 H new ATOM 0 HG3 LYS A 9 -19.969 -5.283 -3.175 1.00 0.00 H new ATOM 0 HD2 LYS A 9 -19.390 -3.488 -5.219 1.00 0.00 H new ATOM 0 HD3 LYS A 9 -17.928 -4.452 -5.142 1.00 0.00 H new ATOM 0 HE2 LYS A 9 -19.263 -6.529 -5.340 1.00 0.00 H new ATOM 0 HE3 LYS A 9 -20.744 -5.592 -5.359 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 -20.064 -6.200 -7.589 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 -20.003 -4.513 -7.405 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 -18.569 -5.422 -7.387 1.00 0.00 H new ATOM 154 N GLN A 10 -17.579 -0.964 -1.504 1.00 0.00 N ATOM 155 CA GLN A 10 -16.408 -0.104 -1.646 1.00 0.00 C ATOM 156 C GLN A 10 -15.502 -0.214 -0.427 1.00 0.00 C ATOM 157 O GLN A 10 -14.279 -0.171 -0.542 1.00 0.00 O ATOM 158 CB GLN A 10 -16.841 1.350 -1.846 1.00 0.00 C ATOM 159 CG GLN A 10 -16.949 1.760 -3.305 1.00 0.00 C ATOM 160 CD GLN A 10 -15.649 2.320 -3.852 1.00 0.00 C ATOM 161 OE1 GLN A 10 -15.495 3.532 -3.998 1.00 0.00 O ATOM 162 NE2 GLN A 10 -14.706 1.435 -4.157 1.00 0.00 N ATOM 0 H GLN A 10 -18.458 -0.463 -1.378 1.00 0.00 H new ATOM 0 HA GLN A 10 -15.849 -0.434 -2.521 1.00 0.00 H new ATOM 0 HB2 GLN A 10 -17.806 1.502 -1.363 1.00 0.00 H new ATOM 0 HB3 GLN A 10 -16.127 2.004 -1.346 1.00 0.00 H new ATOM 0 HG2 GLN A 10 -17.247 0.897 -3.900 1.00 0.00 H new ATOM 0 HG3 GLN A 10 -17.735 2.507 -3.411 1.00 0.00 H new ATOM 0 HE21 GLN A 10 -14.878 0.439 -4.019 1.00 0.00 H new ATOM 0 HE22 GLN A 10 -13.810 1.752 -4.529 1.00 0.00 H new ATOM 171 N ALA A 11 -16.115 -0.361 0.742 1.00 0.00 N ATOM 172 CA ALA A 11 -15.368 -0.481 1.988 1.00 0.00 C ATOM 173 C ALA A 11 -14.597 -1.792 2.039 1.00 0.00 C ATOM 174 O ALA A 11 -13.497 -1.859 2.592 1.00 0.00 O ATOM 175 CB ALA A 11 -16.308 -0.370 3.180 1.00 0.00 C ATOM 0 H ALA A 11 -17.128 -0.400 0.853 1.00 0.00 H new ATOM 0 HA ALA A 11 -14.647 0.336 2.032 1.00 0.00 H new ATOM 0 HB1 ALA A 11 -15.737 -0.461 4.104 1.00 0.00 H new ATOM 0 HB2 ALA A 11 -16.810 0.597 3.158 1.00 0.00 H new ATOM 0 HB3 ALA A 11 -17.051 -1.166 3.133 1.00 0.00 H new ATOM 181 N GLY A 12 -15.177 -2.837 1.458 1.00 0.00 N ATOM 182 CA GLY A 12 -14.530 -4.135 1.447 1.00 0.00 C ATOM 183 C GLY A 12 -13.333 -4.174 0.517 1.00 0.00 C ATOM 184 O GLY A 12 -12.397 -4.943 0.734 1.00 0.00 O ATOM 0 H GLY A 12 -16.085 -2.807 0.994 1.00 0.00 H new ATOM 0 HA2 GLY A 12 -14.210 -4.387 2.458 1.00 0.00 H new ATOM 0 HA3 GLY A 12 -15.250 -4.895 1.141 1.00 0.00 H new ATOM 188 N LYS A 13 -13.364 -3.342 -0.520 1.00 0.00 N ATOM 189 CA LYS A 13 -12.272 -3.282 -1.485 1.00 0.00 C ATOM 190 C LYS A 13 -11.087 -2.513 -0.911 1.00 0.00 C ATOM 191 O LYS A 13 -9.933 -2.891 -1.115 1.00 0.00 O ATOM 192 CB LYS A 13 -12.749 -2.626 -2.783 1.00 0.00 C ATOM 193 CG LYS A 13 -12.705 -3.556 -3.985 1.00 0.00 C ATOM 194 CD LYS A 13 -13.923 -4.466 -4.030 1.00 0.00 C ATOM 195 CE LYS A 13 -14.468 -4.596 -5.443 1.00 0.00 C ATOM 196 NZ LYS A 13 -15.211 -3.377 -5.866 1.00 0.00 N ATOM 0 H LYS A 13 -14.133 -2.701 -0.713 1.00 0.00 H new ATOM 0 HA LYS A 13 -11.949 -4.300 -1.702 1.00 0.00 H new ATOM 0 HB2 LYS A 13 -13.770 -2.270 -2.647 1.00 0.00 H new ATOM 0 HB3 LYS A 13 -12.131 -1.752 -2.987 1.00 0.00 H new ATOM 0 HG2 LYS A 13 -12.656 -2.967 -4.901 1.00 0.00 H new ATOM 0 HG3 LYS A 13 -11.799 -4.161 -3.946 1.00 0.00 H new ATOM 0 HD2 LYS A 13 -13.656 -5.452 -3.649 1.00 0.00 H new ATOM 0 HD3 LYS A 13 -14.699 -4.070 -3.374 1.00 0.00 H new ATOM 0 HE2 LYS A 13 -13.645 -4.778 -6.134 1.00 0.00 H new ATOM 0 HE3 LYS A 13 -15.128 -5.461 -5.499 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 -15.566 -3.506 -6.835 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 -16.012 -3.217 -5.222 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 -14.575 -2.555 -5.837 1.00 0.00 H new ATOM 210 N VAL A 14 -11.379 -1.433 -0.195 1.00 0.00 N ATOM 211 CA VAL A 14 -10.344 -0.610 0.407 1.00 0.00 C ATOM 212 C VAL A 14 -9.473 -1.427 1.355 1.00 0.00 C ATOM 213 O VAL A 14 -8.280 -1.168 1.498 1.00 0.00 O ATOM 214 CB VAL A 14 -10.955 0.572 1.182 1.00 0.00 C ATOM 215 CG1 VAL A 14 -9.888 1.596 1.505 1.00 0.00 C ATOM 216 CG2 VAL A 14 -12.096 1.208 0.395 1.00 0.00 C ATOM 0 H VAL A 14 -12.330 -1.108 -0.018 1.00 0.00 H new ATOM 0 HA VAL A 14 -9.728 -0.227 -0.407 1.00 0.00 H new ATOM 0 HB VAL A 14 -11.366 0.193 2.118 1.00 0.00 H new ATOM 0 HG11 VAL A 14 -10.334 2.426 2.053 1.00 0.00 H new ATOM 0 HG12 VAL A 14 -9.113 1.133 2.115 1.00 0.00 H new ATOM 0 HG13 VAL A 14 -9.448 1.967 0.579 1.00 0.00 H new ATOM 0 HG21 VAL A 14 -12.511 2.040 0.964 1.00 0.00 H new ATOM 0 HG22 VAL A 14 -11.720 1.573 -0.561 1.00 0.00 H new ATOM 0 HG23 VAL A 14 -12.874 0.466 0.218 1.00 0.00 H new ATOM 226 N ILE A 15 -10.082 -2.418 1.998 1.00 0.00 N ATOM 227 CA ILE A 15 -9.364 -3.278 2.932 1.00 0.00 C ATOM 228 C ILE A 15 -8.309 -4.108 2.208 1.00 0.00 C ATOM 229 O ILE A 15 -7.202 -4.299 2.711 1.00 0.00 O ATOM 230 CB ILE A 15 -10.325 -4.224 3.679 1.00 0.00 C ATOM 231 CG1 ILE A 15 -11.470 -3.432 4.312 1.00 0.00 C ATOM 232 CG2 ILE A 15 -9.572 -5.014 4.742 1.00 0.00 C ATOM 233 CD1 ILE A 15 -12.746 -4.230 4.462 1.00 0.00 C ATOM 0 H ILE A 15 -11.070 -2.645 1.890 1.00 0.00 H new ATOM 0 HA ILE A 15 -8.877 -2.625 3.656 1.00 0.00 H new ATOM 0 HB ILE A 15 -10.748 -4.926 2.961 1.00 0.00 H new ATOM 0 HG12 ILE A 15 -11.156 -3.076 5.293 1.00 0.00 H new ATOM 0 HG13 ILE A 15 -11.672 -2.551 3.703 1.00 0.00 H new ATOM 0 HG21 ILE A 15 -10.264 -5.677 5.261 1.00 0.00 H new ATOM 0 HG22 ILE A 15 -8.788 -5.605 4.269 1.00 0.00 H new ATOM 0 HG23 ILE A 15 -9.124 -4.325 5.458 1.00 0.00 H new ATOM 0 HD11 ILE A 15 -13.514 -3.605 4.918 1.00 0.00 H new ATOM 0 HD12 ILE A 15 -13.084 -4.563 3.481 1.00 0.00 H new ATOM 0 HD13 ILE A 15 -12.560 -5.097 5.096 1.00 0.00 H new ATOM 245 N GLY A 16 -8.662 -4.601 1.026 1.00 0.00 N ATOM 246 CA GLY A 16 -7.735 -5.404 0.252 1.00 0.00 C ATOM 247 C GLY A 16 -6.601 -4.582 -0.330 1.00 0.00 C ATOM 248 O GLY A 16 -5.501 -5.092 -0.540 1.00 0.00 O ATOM 0 H GLY A 16 -9.573 -4.459 0.591 1.00 0.00 H new ATOM 0 HA2 GLY A 16 -7.322 -6.189 0.886 1.00 0.00 H new ATOM 0 HA3 GLY A 16 -8.274 -5.897 -0.557 1.00 0.00 H new ATOM 252 N LYS A 17 -6.870 -3.306 -0.589 1.00 0.00 N ATOM 253 CA LYS A 17 -5.863 -2.414 -1.148 1.00 0.00 C ATOM 254 C LYS A 17 -4.656 -2.313 -0.223 1.00 0.00 C ATOM 255 O LYS A 17 -3.514 -2.268 -0.678 1.00 0.00 O ATOM 256 CB LYS A 17 -6.456 -1.023 -1.386 1.00 0.00 C ATOM 257 CG LYS A 17 -5.637 -0.167 -2.338 1.00 0.00 C ATOM 258 CD LYS A 17 -6.239 1.220 -2.499 1.00 0.00 C ATOM 259 CE LYS A 17 -6.080 1.734 -3.921 1.00 0.00 C ATOM 260 NZ LYS A 17 -7.157 2.694 -4.289 1.00 0.00 N ATOM 0 H LYS A 17 -7.776 -2.868 -0.421 1.00 0.00 H new ATOM 0 HA LYS A 17 -5.536 -2.828 -2.102 1.00 0.00 H new ATOM 0 HB2 LYS A 17 -7.465 -1.131 -1.784 1.00 0.00 H new ATOM 0 HB3 LYS A 17 -6.544 -0.506 -0.430 1.00 0.00 H new ATOM 0 HG2 LYS A 17 -4.617 -0.081 -1.965 1.00 0.00 H new ATOM 0 HG3 LYS A 17 -5.580 -0.655 -3.311 1.00 0.00 H new ATOM 0 HD2 LYS A 17 -7.297 1.191 -2.237 1.00 0.00 H new ATOM 0 HD3 LYS A 17 -5.758 1.910 -1.806 1.00 0.00 H new ATOM 0 HE2 LYS A 17 -5.110 2.220 -4.025 1.00 0.00 H new ATOM 0 HE3 LYS A 17 -6.091 0.893 -4.614 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 -7.012 3.021 -5.266 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 -8.082 2.224 -4.215 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 -7.131 3.509 -3.644 1.00 0.00 H new ATOM 274 N GLY A 18 -4.918 -2.288 1.078 1.00 0.00 N ATOM 275 CA GLY A 18 -3.846 -2.202 2.047 1.00 0.00 C ATOM 276 C GLY A 18 -3.025 -3.475 2.105 1.00 0.00 C ATOM 277 O GLY A 18 -1.809 -3.431 2.279 1.00 0.00 O ATOM 0 H GLY A 18 -5.855 -2.326 1.478 1.00 0.00 H new ATOM 0 HA2 GLY A 18 -3.197 -1.364 1.795 1.00 0.00 H new ATOM 0 HA3 GLY A 18 -4.264 -1.996 3.032 1.00 0.00 H new ATOM 281 N LEU A 19 -3.696 -4.612 1.953 1.00 0.00 N ATOM 282 CA LEU A 19 -3.026 -5.905 1.982 1.00 0.00 C ATOM 283 C LEU A 19 -2.135 -6.078 0.758 1.00 0.00 C ATOM 284 O LEU A 19 -1.100 -6.744 0.820 1.00 0.00 O ATOM 285 CB LEU A 19 -4.055 -7.037 2.044 1.00 0.00 C ATOM 286 CG LEU A 19 -4.561 -7.376 3.446 1.00 0.00 C ATOM 287 CD1 LEU A 19 -6.008 -7.843 3.392 1.00 0.00 C ATOM 288 CD2 LEU A 19 -3.680 -8.438 4.087 1.00 0.00 C ATOM 0 H LEU A 19 -4.704 -4.663 1.808 1.00 0.00 H new ATOM 0 HA LEU A 19 -2.402 -5.945 2.875 1.00 0.00 H new ATOM 0 HB2 LEU A 19 -4.908 -6.766 1.422 1.00 0.00 H new ATOM 0 HB3 LEU A 19 -3.614 -7.933 1.607 1.00 0.00 H new ATOM 0 HG LEU A 19 -4.514 -6.475 4.057 1.00 0.00 H new ATOM 0 HD11 LEU A 19 -6.352 -8.080 4.399 1.00 0.00 H new ATOM 0 HD12 LEU A 19 -6.630 -7.052 2.973 1.00 0.00 H new ATOM 0 HD13 LEU A 19 -6.080 -8.732 2.765 1.00 0.00 H new ATOM 0 HD21 LEU A 19 -4.054 -8.668 5.085 1.00 0.00 H new ATOM 0 HD22 LEU A 19 -3.696 -9.341 3.477 1.00 0.00 H new ATOM 0 HD23 LEU A 19 -2.658 -8.067 4.160 1.00 0.00 H new ATOM 300 N ARG A 20 -2.539 -5.471 -0.353 1.00 0.00 N ATOM 301 CA ARG A 20 -1.775 -5.557 -1.591 1.00 0.00 C ATOM 302 C ARG A 20 -0.507 -4.718 -1.501 1.00 0.00 C ATOM 303 O ARG A 20 0.538 -5.091 -2.034 1.00 0.00 O ATOM 304 CB ARG A 20 -2.626 -5.095 -2.776 1.00 0.00 C ATOM 305 CG ARG A 20 -2.015 -5.422 -4.128 1.00 0.00 C ATOM 306 CD ARG A 20 -2.671 -4.622 -5.243 1.00 0.00 C ATOM 307 NE ARG A 20 -2.267 -5.092 -6.565 1.00 0.00 N ATOM 308 CZ ARG A 20 -1.087 -4.823 -7.117 1.00 0.00 C ATOM 309 NH1 ARG A 20 -0.193 -4.089 -6.469 1.00 0.00 N ATOM 310 NH2 ARG A 20 -0.800 -5.291 -8.325 1.00 0.00 N ATOM 0 H ARG A 20 -3.391 -4.914 -0.421 1.00 0.00 H new ATOM 0 HA ARG A 20 -1.492 -6.598 -1.744 1.00 0.00 H new ATOM 0 HB2 ARG A 20 -3.610 -5.560 -2.709 1.00 0.00 H new ATOM 0 HB3 ARG A 20 -2.777 -4.018 -2.706 1.00 0.00 H new ATOM 0 HG2 ARG A 20 -0.946 -5.210 -4.107 1.00 0.00 H new ATOM 0 HG3 ARG A 20 -2.124 -6.488 -4.330 1.00 0.00 H new ATOM 0 HD2 ARG A 20 -3.755 -4.691 -5.149 1.00 0.00 H new ATOM 0 HD3 ARG A 20 -2.408 -3.569 -5.137 1.00 0.00 H new ATOM 0 HE ARG A 20 -2.928 -5.659 -7.096 1.00 0.00 H new ATOM 0 HH11 ARG A 20 -0.408 -3.726 -5.540 1.00 0.00 H new ATOM 0 HH12 ARG A 20 0.710 -3.887 -6.899 1.00 0.00 H new ATOM 0 HH21 ARG A 20 -1.484 -5.856 -8.829 1.00 0.00 H new ATOM 0 HH22 ARG A 20 0.104 -5.086 -8.750 1.00 0.00 H new ATOM 324 N ALA A 21 -0.605 -3.583 -0.819 1.00 0.00 N ATOM 325 CA ALA A 21 0.537 -2.691 -0.652 1.00 0.00 C ATOM 326 C ALA A 21 1.566 -3.294 0.293 1.00 0.00 C ATOM 327 O ALA A 21 2.769 -3.225 0.048 1.00 0.00 O ATOM 328 CB ALA A 21 0.076 -1.332 -0.143 1.00 0.00 C ATOM 0 H ALA A 21 -1.463 -3.258 -0.373 1.00 0.00 H new ATOM 0 HA ALA A 21 1.011 -2.558 -1.625 1.00 0.00 H new ATOM 0 HB1 ALA A 21 0.939 -0.677 -0.023 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -0.618 -0.891 -0.859 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -0.424 -1.454 0.818 1.00 0.00 H new ATOM 334 N ILE A 22 1.080 -3.891 1.375 1.00 0.00 N ATOM 335 CA ILE A 22 1.955 -4.517 2.358 1.00 0.00 C ATOM 336 C ILE A 22 2.661 -5.729 1.759 1.00 0.00 C ATOM 337 O ILE A 22 3.777 -6.068 2.153 1.00 0.00 O ATOM 338 CB ILE A 22 1.174 -4.954 3.613 1.00 0.00 C ATOM 339 CG1 ILE A 22 0.340 -3.790 4.154 1.00 0.00 C ATOM 340 CG2 ILE A 22 2.127 -5.468 4.682 1.00 0.00 C ATOM 341 CD1 ILE A 22 -0.975 -4.222 4.768 1.00 0.00 C ATOM 0 H ILE A 22 0.086 -3.955 1.593 1.00 0.00 H new ATOM 0 HA ILE A 22 2.695 -3.772 2.649 1.00 0.00 H new ATOM 0 HB ILE A 22 0.499 -5.764 3.336 1.00 0.00 H new ATOM 0 HG12 ILE A 22 0.923 -3.254 4.903 1.00 0.00 H new ATOM 0 HG13 ILE A 22 0.140 -3.089 3.343 1.00 0.00 H new ATOM 0 HG21 ILE A 22 1.558 -5.772 5.561 1.00 0.00 H new ATOM 0 HG22 ILE A 22 2.681 -6.323 4.295 1.00 0.00 H new ATOM 0 HG23 ILE A 22 2.825 -4.678 4.957 1.00 0.00 H new ATOM 0 HD11 ILE A 22 -1.513 -3.346 5.130 1.00 0.00 H new ATOM 0 HD12 ILE A 22 -1.577 -4.732 4.016 1.00 0.00 H new ATOM 0 HD13 ILE A 22 -0.783 -4.899 5.600 1.00 0.00 H new ATOM 353 N ASN A 23 2.003 -6.377 0.803 1.00 0.00 N ATOM 354 CA ASN A 23 2.567 -7.550 0.148 1.00 0.00 C ATOM 355 C ASN A 23 3.783 -7.171 -0.689 1.00 0.00 C ATOM 356 O ASN A 23 4.773 -7.903 -0.732 1.00 0.00 O ATOM 357 CB ASN A 23 1.513 -8.220 -0.737 1.00 0.00 C ATOM 358 CG ASN A 23 1.563 -9.733 -0.649 1.00 0.00 C ATOM 359 OD1 ASN A 23 1.427 -10.309 0.432 1.00 0.00 O ATOM 360 ND2 ASN A 23 1.756 -10.388 -1.789 1.00 0.00 N ATOM 0 H ASN A 23 1.079 -6.109 0.465 1.00 0.00 H new ATOM 0 HA ASN A 23 2.883 -8.252 0.920 1.00 0.00 H new ATOM 0 HB2 ASN A 23 0.522 -7.874 -0.443 1.00 0.00 H new ATOM 0 HB3 ASN A 23 1.663 -7.914 -1.772 1.00 0.00 H new ATOM 0 HD21 ASN A 23 1.796 -11.407 -1.791 1.00 0.00 H new ATOM 0 HD22 ASN A 23 1.864 -9.872 -2.662 1.00 0.00 H new ATOM 367 N ILE A 24 3.706 -6.022 -1.353 1.00 0.00 N ATOM 368 CA ILE A 24 4.801 -5.544 -2.186 1.00 0.00 C ATOM 369 C ILE A 24 6.009 -5.165 -1.337 1.00 0.00 C ATOM 370 O ILE A 24 7.154 -5.295 -1.773 1.00 0.00 O ATOM 371 CB ILE A 24 4.375 -4.327 -3.032 1.00 0.00 C ATOM 372 CG1 ILE A 24 3.105 -4.647 -3.821 1.00 0.00 C ATOM 373 CG2 ILE A 24 5.499 -3.914 -3.974 1.00 0.00 C ATOM 374 CD1 ILE A 24 2.335 -3.418 -4.251 1.00 0.00 C ATOM 0 H ILE A 24 2.895 -5.404 -1.329 1.00 0.00 H new ATOM 0 HA ILE A 24 5.072 -6.361 -2.854 1.00 0.00 H new ATOM 0 HB ILE A 24 4.165 -3.494 -2.361 1.00 0.00 H new ATOM 0 HG12 ILE A 24 3.372 -5.226 -4.705 1.00 0.00 H new ATOM 0 HG13 ILE A 24 2.457 -5.277 -3.211 1.00 0.00 H new ATOM 0 HG21 ILE A 24 5.182 -3.054 -4.564 1.00 0.00 H new ATOM 0 HG22 ILE A 24 6.382 -3.650 -3.393 1.00 0.00 H new ATOM 0 HG23 ILE A 24 5.738 -4.743 -4.641 1.00 0.00 H new ATOM 0 HD11 ILE A 24 1.447 -3.721 -4.806 1.00 0.00 H new ATOM 0 HD12 ILE A 24 2.037 -2.849 -3.370 1.00 0.00 H new ATOM 0 HD13 ILE A 24 2.966 -2.797 -4.887 1.00 0.00 H new ATOM 386 N ALA A 25 5.749 -4.696 -0.122 1.00 0.00 N ATOM 387 CA ALA A 25 6.814 -4.300 0.791 1.00 0.00 C ATOM 388 C ALA A 25 7.699 -5.490 1.145 1.00 0.00 C ATOM 389 O ALA A 25 8.895 -5.334 1.391 1.00 0.00 O ATOM 390 CB ALA A 25 6.228 -3.681 2.050 1.00 0.00 C ATOM 0 H ALA A 25 4.808 -4.581 0.254 1.00 0.00 H new ATOM 0 HA ALA A 25 7.432 -3.555 0.290 1.00 0.00 H new ATOM 0 HB1 ALA A 25 7.035 -3.390 2.722 1.00 0.00 H new ATOM 0 HB2 ALA A 25 5.642 -2.801 1.784 1.00 0.00 H new ATOM 0 HB3 ALA A 25 5.585 -4.407 2.548 1.00 0.00 H new ATOM 396 N GLY A 26 7.103 -6.677 1.170 1.00 0.00 N ATOM 397 CA GLY A 26 7.853 -7.877 1.494 1.00 0.00 C ATOM 398 C GLY A 26 8.837 -8.257 0.405 1.00 0.00 C ATOM 399 O GLY A 26 9.906 -8.798 0.685 1.00 0.00 O ATOM 0 H GLY A 26 6.114 -6.830 0.972 1.00 0.00 H new ATOM 0 HA2 GLY A 26 8.392 -7.724 2.429 1.00 0.00 H new ATOM 0 HA3 GLY A 26 7.160 -8.702 1.657 1.00 0.00 H new ATOM 403 N THR A 27 8.474 -7.972 -0.841 1.00 0.00 N ATOM 404 CA THR A 27 9.333 -8.286 -1.977 1.00 0.00 C ATOM 405 C THR A 27 10.601 -7.442 -1.949 1.00 0.00 C ATOM 406 O THR A 27 11.704 -7.959 -2.122 1.00 0.00 O ATOM 407 CB THR A 27 8.582 -8.054 -3.290 1.00 0.00 C ATOM 408 OG1 THR A 27 7.390 -8.819 -3.328 1.00 0.00 O ATOM 409 CG2 THR A 27 9.394 -8.413 -4.516 1.00 0.00 C ATOM 0 H THR A 27 7.592 -7.525 -1.090 1.00 0.00 H new ATOM 0 HA THR A 27 9.615 -9.337 -1.908 1.00 0.00 H new ATOM 0 HB THR A 27 8.368 -6.985 -3.314 1.00 0.00 H new ATOM 0 HG1 THR A 27 6.923 -8.656 -4.174 1.00 0.00 H new ATOM 0 HG21 THR A 27 8.803 -8.225 -5.412 1.00 0.00 H new ATOM 0 HG22 THR A 27 10.299 -7.806 -4.544 1.00 0.00 H new ATOM 0 HG23 THR A 27 9.666 -9.468 -4.476 1.00 0.00 H new ATOM 417 N THR A 28 10.438 -6.144 -1.723 1.00 0.00 N ATOM 418 CA THR A 28 11.571 -5.229 -1.666 1.00 0.00 C ATOM 419 C THR A 28 12.555 -5.655 -0.580 1.00 0.00 C ATOM 420 O THR A 28 13.767 -5.500 -0.729 1.00 0.00 O ATOM 421 CB THR A 28 11.091 -3.802 -1.405 1.00 0.00 C ATOM 422 OG1 THR A 28 9.737 -3.649 -1.791 1.00 0.00 O ATOM 423 CG2 THR A 28 11.897 -2.754 -2.141 1.00 0.00 C ATOM 0 H THR A 28 9.531 -5.701 -1.576 1.00 0.00 H new ATOM 0 HA THR A 28 12.081 -5.260 -2.629 1.00 0.00 H new ATOM 0 HB THR A 28 11.217 -3.648 -0.333 1.00 0.00 H new ATOM 0 HG1 THR A 28 9.448 -2.729 -1.614 1.00 0.00 H new ATOM 0 HG21 THR A 28 11.503 -1.764 -1.911 1.00 0.00 H new ATOM 0 HG22 THR A 28 12.940 -2.811 -1.828 1.00 0.00 H new ATOM 0 HG23 THR A 28 11.830 -2.931 -3.214 1.00 0.00 H new ATOM 431 N HIS A 29 12.021 -6.196 0.509 1.00 0.00 N ATOM 432 CA HIS A 29 12.847 -6.649 1.622 1.00 0.00 C ATOM 433 C HIS A 29 13.782 -7.774 1.188 1.00 0.00 C ATOM 434 O HIS A 29 14.833 -7.988 1.790 1.00 0.00 O ATOM 435 CB HIS A 29 11.966 -7.123 2.779 1.00 0.00 C ATOM 436 CG HIS A 29 12.497 -6.756 4.128 1.00 0.00 C ATOM 437 ND1 HIS A 29 13.786 -6.306 4.333 1.00 0.00 N ATOM 438 CD2 HIS A 29 11.908 -6.771 5.347 1.00 0.00 C ATOM 439 CE1 HIS A 29 13.965 -6.063 5.620 1.00 0.00 C ATOM 440 NE2 HIS A 29 12.841 -6.337 6.256 1.00 0.00 N ATOM 0 H HIS A 29 11.019 -6.332 0.645 1.00 0.00 H new ATOM 0 HA HIS A 29 13.453 -5.806 1.955 1.00 0.00 H new ATOM 0 HB2 HIS A 29 10.969 -6.698 2.663 1.00 0.00 H new ATOM 0 HB3 HIS A 29 11.859 -8.206 2.723 1.00 0.00 H new ATOM 0 HD2 HIS A 29 10.893 -7.069 5.564 1.00 0.00 H new ATOM 0 HE1 HIS A 29 14.876 -5.702 6.074 1.00 0.00 H new ATOM 0 HE2 HIS A 29 12.690 -6.242 7.260 1.00 0.00 H new ATOM 449 N ASP A 30 13.393 -8.491 0.136 1.00 0.00 N ATOM 450 CA ASP A 30 14.198 -9.594 -0.377 1.00 0.00 C ATOM 451 C ASP A 30 15.151 -9.116 -1.466 1.00 0.00 C ATOM 452 O ASP A 30 16.360 -9.336 -1.388 1.00 0.00 O ATOM 453 CB ASP A 30 13.289 -10.696 -0.924 1.00 0.00 C ATOM 454 CG ASP A 30 13.611 -12.056 -0.337 1.00 0.00 C ATOM 455 OD1 ASP A 30 14.757 -12.523 -0.514 1.00 0.00 O ATOM 456 OD2 ASP A 30 12.718 -12.656 0.300 1.00 0.00 O ATOM 0 H ASP A 30 12.526 -8.327 -0.376 1.00 0.00 H new ATOM 0 HA ASP A 30 14.792 -9.993 0.445 1.00 0.00 H new ATOM 0 HB2 ASP A 30 12.250 -10.447 -0.708 1.00 0.00 H new ATOM 0 HB3 ASP A 30 13.387 -10.739 -2.009 1.00 0.00 H new ATOM 461 N VAL A 31 14.598 -8.463 -2.484 1.00 0.00 N ATOM 462 CA VAL A 31 15.389 -7.954 -3.595 1.00 0.00 C ATOM 463 C VAL A 31 16.575 -7.131 -3.107 1.00 0.00 C ATOM 464 O VAL A 31 17.731 -7.493 -3.330 1.00 0.00 O ATOM 465 CB VAL A 31 14.532 -7.090 -4.536 1.00 0.00 C ATOM 466 CG1 VAL A 31 15.278 -6.826 -5.827 1.00 0.00 C ATOM 467 CG2 VAL A 31 13.193 -7.757 -4.816 1.00 0.00 C ATOM 0 H VAL A 31 13.599 -8.274 -2.560 1.00 0.00 H new ATOM 0 HA VAL A 31 15.761 -8.822 -4.139 1.00 0.00 H new ATOM 0 HB VAL A 31 14.336 -6.137 -4.045 1.00 0.00 H new ATOM 0 HG11 VAL A 31 14.661 -6.214 -6.485 1.00 0.00 H new ATOM 0 HG12 VAL A 31 16.208 -6.301 -5.609 1.00 0.00 H new ATOM 0 HG13 VAL A 31 15.502 -7.773 -6.318 1.00 0.00 H new ATOM 0 HG21 VAL A 31 12.605 -7.127 -5.484 1.00 0.00 H new ATOM 0 HG22 VAL A 31 13.360 -8.726 -5.286 1.00 0.00 H new ATOM 0 HG23 VAL A 31 12.653 -7.896 -3.879 1.00 0.00 H new ATOM 477 N VAL A 32 16.278 -6.022 -2.444 1.00 0.00 N ATOM 478 CA VAL A 32 17.316 -5.138 -1.921 1.00 0.00 C ATOM 479 C VAL A 32 18.319 -5.903 -1.063 1.00 0.00 C ATOM 480 O VAL A 32 19.472 -5.492 -0.923 1.00 0.00 O ATOM 481 CB VAL A 32 16.708 -3.993 -1.087 1.00 0.00 C ATOM 482 CG1 VAL A 32 17.788 -3.013 -0.654 1.00 0.00 C ATOM 483 CG2 VAL A 32 15.613 -3.283 -1.871 1.00 0.00 C ATOM 0 H VAL A 32 15.325 -5.711 -2.254 1.00 0.00 H new ATOM 0 HA VAL A 32 17.834 -4.717 -2.783 1.00 0.00 H new ATOM 0 HB VAL A 32 16.260 -4.421 -0.190 1.00 0.00 H new ATOM 0 HG11 VAL A 32 17.339 -2.212 -0.067 1.00 0.00 H new ATOM 0 HG12 VAL A 32 18.531 -3.534 -0.049 1.00 0.00 H new ATOM 0 HG13 VAL A 32 18.270 -2.590 -1.535 1.00 0.00 H new ATOM 0 HG21 VAL A 32 15.196 -2.478 -1.266 1.00 0.00 H new ATOM 0 HG22 VAL A 32 16.032 -2.868 -2.788 1.00 0.00 H new ATOM 0 HG23 VAL A 32 14.826 -3.994 -2.122 1.00 0.00 H new ATOM 493 N SER A 33 17.877 -7.016 -0.489 1.00 0.00 N ATOM 494 CA SER A 33 18.739 -7.836 0.356 1.00 0.00 C ATOM 495 C SER A 33 19.798 -8.551 -0.479 1.00 0.00 C ATOM 496 O SER A 33 20.911 -8.796 -0.010 1.00 0.00 O ATOM 497 CB SER A 33 17.906 -8.861 1.130 1.00 0.00 C ATOM 498 OG SER A 33 18.322 -8.939 2.482 1.00 0.00 O ATOM 0 H SER A 33 16.927 -7.372 -0.593 1.00 0.00 H new ATOM 0 HA SER A 33 19.243 -7.178 1.064 1.00 0.00 H new ATOM 0 HB2 SER A 33 16.852 -8.586 1.086 1.00 0.00 H new ATOM 0 HB3 SER A 33 18.000 -9.840 0.660 1.00 0.00 H new ATOM 0 HG SER A 33 17.774 -9.599 2.955 1.00 0.00 H new ATOM 504 N PHE A 34 19.442 -8.883 -1.716 1.00 0.00 N ATOM 505 CA PHE A 34 20.363 -9.572 -2.616 1.00 0.00 C ATOM 506 C PHE A 34 21.158 -8.577 -3.454 1.00 0.00 C ATOM 507 O PHE A 34 22.274 -8.868 -3.886 1.00 0.00 O ATOM 508 CB PHE A 34 19.591 -10.527 -3.530 1.00 0.00 C ATOM 509 CG PHE A 34 19.492 -11.925 -2.992 1.00 0.00 C ATOM 510 CD1 PHE A 34 20.592 -12.767 -3.009 1.00 0.00 C ATOM 511 CD2 PHE A 34 18.299 -12.396 -2.467 1.00 0.00 C ATOM 512 CE1 PHE A 34 20.505 -14.055 -2.511 1.00 0.00 C ATOM 513 CE2 PHE A 34 18.205 -13.682 -1.969 1.00 0.00 C ATOM 514 CZ PHE A 34 19.310 -14.512 -1.991 1.00 0.00 C ATOM 0 H PHE A 34 18.525 -8.687 -2.118 1.00 0.00 H new ATOM 0 HA PHE A 34 21.065 -10.144 -2.009 1.00 0.00 H new ATOM 0 HB2 PHE A 34 18.586 -10.135 -3.686 1.00 0.00 H new ATOM 0 HB3 PHE A 34 20.077 -10.555 -4.505 1.00 0.00 H new ATOM 0 HD1 PHE A 34 21.528 -12.414 -3.416 1.00 0.00 H new ATOM 0 HD2 PHE A 34 17.433 -11.751 -2.447 1.00 0.00 H new ATOM 0 HE1 PHE A 34 21.370 -14.702 -2.529 1.00 0.00 H new ATOM 0 HE2 PHE A 34 17.269 -14.038 -1.563 1.00 0.00 H new ATOM 0 HZ PHE A 34 19.239 -15.517 -1.602 1.00 0.00 H new ATOM 524 N PHE A 35 20.580 -7.401 -3.684 1.00 0.00 N ATOM 525 CA PHE A 35 21.238 -6.366 -4.472 1.00 0.00 C ATOM 526 C PHE A 35 22.572 -5.966 -3.847 1.00 0.00 C ATOM 527 O PHE A 35 23.573 -5.811 -4.547 1.00 0.00 O ATOM 528 CB PHE A 35 20.332 -5.139 -4.598 1.00 0.00 C ATOM 529 CG PHE A 35 20.247 -4.597 -5.997 1.00 0.00 C ATOM 530 CD1 PHE A 35 21.370 -4.078 -6.622 1.00 0.00 C ATOM 531 CD2 PHE A 35 19.045 -4.607 -6.686 1.00 0.00 C ATOM 532 CE1 PHE A 35 21.295 -3.579 -7.908 1.00 0.00 C ATOM 533 CE2 PHE A 35 18.964 -4.108 -7.972 1.00 0.00 C ATOM 534 CZ PHE A 35 20.090 -3.593 -8.584 1.00 0.00 C ATOM 0 H PHE A 35 19.657 -7.142 -3.335 1.00 0.00 H new ATOM 0 HA PHE A 35 21.432 -6.771 -5.465 1.00 0.00 H new ATOM 0 HB2 PHE A 35 19.330 -5.400 -4.257 1.00 0.00 H new ATOM 0 HB3 PHE A 35 20.700 -4.356 -3.935 1.00 0.00 H new ATOM 0 HD1 PHE A 35 22.314 -4.064 -6.098 1.00 0.00 H new ATOM 0 HD2 PHE A 35 18.162 -5.009 -6.213 1.00 0.00 H new ATOM 0 HE1 PHE A 35 22.177 -3.178 -8.385 1.00 0.00 H new ATOM 0 HE2 PHE A 35 18.021 -4.121 -8.498 1.00 0.00 H new ATOM 0 HZ PHE A 35 20.029 -3.202 -9.589 1.00 0.00 H new ATOM 544 N ARG A 36 22.577 -5.803 -2.529 1.00 0.00 N ATOM 545 CA ARG A 36 23.789 -5.420 -1.812 1.00 0.00 C ATOM 546 C ARG A 36 24.895 -6.456 -2.013 1.00 0.00 C ATOM 547 O ARG A 36 25.954 -6.144 -2.554 1.00 0.00 O ATOM 548 CB ARG A 36 23.491 -5.252 -0.319 1.00 0.00 C ATOM 549 CG ARG A 36 23.157 -3.824 0.078 1.00 0.00 C ATOM 550 CD ARG A 36 24.210 -3.237 1.006 1.00 0.00 C ATOM 551 NE ARG A 36 23.615 -2.442 2.078 1.00 0.00 N ATOM 552 CZ ARG A 36 23.071 -2.965 3.175 1.00 0.00 C ATOM 553 NH1 ARG A 36 23.042 -4.282 3.344 1.00 0.00 N ATOM 554 NH2 ARG A 36 22.554 -2.172 4.100 1.00 0.00 N ATOM 0 H ARG A 36 21.757 -5.930 -1.935 1.00 0.00 H new ATOM 0 HA ARG A 36 24.135 -4.468 -2.215 1.00 0.00 H new ATOM 0 HB2 ARG A 36 22.657 -5.900 -0.048 1.00 0.00 H new ATOM 0 HB3 ARG A 36 24.355 -5.587 0.255 1.00 0.00 H new ATOM 0 HG2 ARG A 36 23.076 -3.207 -0.817 1.00 0.00 H new ATOM 0 HG3 ARG A 36 22.185 -3.801 0.570 1.00 0.00 H new ATOM 0 HD2 ARG A 36 24.802 -4.044 1.439 1.00 0.00 H new ATOM 0 HD3 ARG A 36 24.894 -2.614 0.430 1.00 0.00 H new ATOM 0 HE ARG A 36 23.616 -1.427 1.980 1.00 0.00 H new ATOM 0 HH11 ARG A 36 23.437 -4.896 2.632 1.00 0.00 H new ATOM 0 HH12 ARG A 36 22.624 -4.679 4.186 1.00 0.00 H new ATOM 0 HH21 ARG A 36 22.572 -1.160 3.972 1.00 0.00 H new ATOM 0 HH22 ARG A 36 22.137 -2.573 4.940 1.00 0.00 H new ATOM 568 N PRO A 37 24.659 -7.706 -1.577 1.00 0.00 N ATOM 569 CA PRO A 37 25.644 -8.787 -1.711 1.00 0.00 C ATOM 570 C PRO A 37 25.807 -9.249 -3.157 1.00 0.00 C ATOM 571 O PRO A 37 25.370 -8.573 -4.089 1.00 0.00 O ATOM 572 CB PRO A 37 25.058 -9.909 -0.853 1.00 0.00 C ATOM 573 CG PRO A 37 23.589 -9.659 -0.858 1.00 0.00 C ATOM 574 CD PRO A 37 23.422 -8.166 -0.919 1.00 0.00 C ATOM 0 HA PRO A 37 26.640 -8.471 -1.401 1.00 0.00 H new ATOM 0 HB2 PRO A 37 25.295 -10.889 -1.267 1.00 0.00 H new ATOM 0 HB3 PRO A 37 25.461 -9.885 0.160 1.00 0.00 H new ATOM 0 HG2 PRO A 37 23.114 -10.140 -1.713 1.00 0.00 H new ATOM 0 HG3 PRO A 37 23.121 -10.068 0.038 1.00 0.00 H new ATOM 0 HD2 PRO A 37 22.536 -7.884 -1.488 1.00 0.00 H new ATOM 0 HD3 PRO A 37 23.312 -7.734 0.076 1.00 0.00 H new ATOM 582 N LYS A 38 26.444 -10.406 -3.335 1.00 0.00 N ATOM 583 CA LYS A 38 26.668 -10.965 -4.665 1.00 0.00 C ATOM 584 C LYS A 38 27.665 -10.119 -5.454 1.00 0.00 C ATOM 585 O LYS A 38 27.624 -10.080 -6.684 1.00 0.00 O ATOM 586 CB LYS A 38 25.346 -11.079 -5.433 1.00 0.00 C ATOM 587 CG LYS A 38 24.835 -12.504 -5.553 1.00 0.00 C ATOM 588 CD LYS A 38 24.380 -13.049 -4.209 1.00 0.00 C ATOM 589 CE LYS A 38 23.991 -14.515 -4.305 1.00 0.00 C ATOM 590 NZ LYS A 38 24.207 -15.233 -3.019 1.00 0.00 N ATOM 0 H LYS A 38 26.814 -10.974 -2.573 1.00 0.00 H new ATOM 0 HA LYS A 38 27.088 -11.963 -4.542 1.00 0.00 H new ATOM 0 HB2 LYS A 38 24.591 -10.472 -4.933 1.00 0.00 H new ATOM 0 HB3 LYS A 38 25.479 -10.664 -6.432 1.00 0.00 H new ATOM 0 HG2 LYS A 38 24.005 -12.536 -6.259 1.00 0.00 H new ATOM 0 HG3 LYS A 38 25.622 -13.141 -5.957 1.00 0.00 H new ATOM 0 HD2 LYS A 38 25.180 -12.931 -3.478 1.00 0.00 H new ATOM 0 HD3 LYS A 38 23.530 -12.469 -3.849 1.00 0.00 H new ATOM 0 HE2 LYS A 38 22.943 -14.594 -4.593 1.00 0.00 H new ATOM 0 HE3 LYS A 38 24.575 -14.995 -5.091 1.00 0.00 H new ATOM 0 HZ1 LYS A 38 23.930 -16.229 -3.127 1.00 0.00 H new ATOM 0 HZ2 LYS A 38 25.212 -15.180 -2.756 1.00 0.00 H new ATOM 0 HZ3 LYS A 38 23.631 -14.792 -2.274 1.00 0.00 H new ATOM 604 N LYS A 39 28.564 -9.446 -4.736 1.00 0.00 N ATOM 605 CA LYS A 39 29.584 -8.598 -5.353 1.00 0.00 C ATOM 606 C LYS A 39 29.007 -7.755 -6.492 1.00 0.00 C ATOM 607 O LYS A 39 29.617 -7.626 -7.552 1.00 0.00 O ATOM 608 CB LYS A 39 30.751 -9.451 -5.864 1.00 0.00 C ATOM 609 CG LYS A 39 30.412 -10.309 -7.074 1.00 0.00 C ATOM 610 CD LYS A 39 31.606 -10.447 -8.007 1.00 0.00 C ATOM 611 CE LYS A 39 31.684 -11.837 -8.615 1.00 0.00 C ATOM 612 NZ LYS A 39 31.335 -11.833 -10.063 1.00 0.00 N ATOM 0 H LYS A 39 28.606 -9.473 -3.717 1.00 0.00 H new ATOM 0 HA LYS A 39 29.950 -7.915 -4.587 1.00 0.00 H new ATOM 0 HB2 LYS A 39 31.582 -8.794 -6.120 1.00 0.00 H new ATOM 0 HB3 LYS A 39 31.093 -10.099 -5.057 1.00 0.00 H new ATOM 0 HG2 LYS A 39 30.090 -11.297 -6.743 1.00 0.00 H new ATOM 0 HG3 LYS A 39 29.575 -9.865 -7.614 1.00 0.00 H new ATOM 0 HD2 LYS A 39 31.534 -9.705 -8.802 1.00 0.00 H new ATOM 0 HD3 LYS A 39 32.524 -10.238 -7.457 1.00 0.00 H new ATOM 0 HE2 LYS A 39 32.691 -12.233 -8.486 1.00 0.00 H new ATOM 0 HE3 LYS A 39 31.008 -12.505 -8.081 1.00 0.00 H new ATOM 0 HZ1 LYS A 39 31.401 -12.801 -10.439 1.00 0.00 H new ATOM 0 HZ2 LYS A 39 30.365 -11.479 -10.185 1.00 0.00 H new ATOM 0 HZ3 LYS A 39 31.996 -11.216 -10.578 1.00 0.00 H new ATOM 626 N LYS A 40 27.829 -7.186 -6.263 1.00 0.00 N ATOM 627 CA LYS A 40 27.174 -6.354 -7.270 1.00 0.00 C ATOM 628 C LYS A 40 27.786 -4.958 -7.304 1.00 0.00 C ATOM 629 O LYS A 40 28.455 -4.539 -6.359 1.00 0.00 O ATOM 630 CB LYS A 40 25.674 -6.262 -6.991 1.00 0.00 C ATOM 631 CG LYS A 40 24.820 -6.254 -8.247 1.00 0.00 C ATOM 632 CD LYS A 40 24.436 -7.663 -8.669 1.00 0.00 C ATOM 633 CE LYS A 40 23.012 -8.000 -8.255 1.00 0.00 C ATOM 634 NZ LYS A 40 22.295 -8.775 -9.305 1.00 0.00 N ATOM 0 H LYS A 40 27.308 -7.284 -5.392 1.00 0.00 H new ATOM 0 HA LYS A 40 27.325 -6.820 -8.244 1.00 0.00 H new ATOM 0 HB2 LYS A 40 25.377 -7.104 -6.366 1.00 0.00 H new ATOM 0 HB3 LYS A 40 25.474 -5.355 -6.420 1.00 0.00 H new ATOM 0 HG2 LYS A 40 23.918 -5.667 -8.071 1.00 0.00 H new ATOM 0 HG3 LYS A 40 25.365 -5.767 -9.056 1.00 0.00 H new ATOM 0 HD2 LYS A 40 24.534 -7.760 -9.750 1.00 0.00 H new ATOM 0 HD3 LYS A 40 25.125 -8.379 -8.221 1.00 0.00 H new ATOM 0 HE2 LYS A 40 23.030 -8.575 -7.329 1.00 0.00 H new ATOM 0 HE3 LYS A 40 22.467 -7.079 -8.048 1.00 0.00 H new ATOM 0 HZ1 LYS A 40 21.328 -8.984 -8.983 1.00 0.00 H new ATOM 0 HZ2 LYS A 40 22.255 -8.217 -10.182 1.00 0.00 H new ATOM 0 HZ3 LYS A 40 22.800 -9.666 -9.485 1.00 0.00 H new ATOM 648 N LYS A 41 27.553 -4.242 -8.399 1.00 0.00 N ATOM 649 CA LYS A 41 28.079 -2.891 -8.557 1.00 0.00 C ATOM 650 C LYS A 41 29.606 -2.896 -8.563 1.00 0.00 C ATOM 651 O LYS A 41 30.232 -3.953 -8.470 1.00 0.00 O ATOM 652 CB LYS A 41 27.563 -1.984 -7.438 1.00 0.00 C ATOM 653 CG LYS A 41 26.431 -1.067 -7.873 1.00 0.00 C ATOM 654 CD LYS A 41 25.762 -0.404 -6.681 1.00 0.00 C ATOM 655 CE LYS A 41 24.469 -1.106 -6.304 1.00 0.00 C ATOM 656 NZ LYS A 41 23.416 -0.143 -5.879 1.00 0.00 N ATOM 0 H LYS A 41 27.003 -4.575 -9.191 1.00 0.00 H new ATOM 0 HA LYS A 41 27.733 -2.505 -9.516 1.00 0.00 H new ATOM 0 HB2 LYS A 41 27.220 -2.603 -6.609 1.00 0.00 H new ATOM 0 HB3 LYS A 41 28.388 -1.377 -7.064 1.00 0.00 H new ATOM 0 HG2 LYS A 41 26.819 -0.302 -8.546 1.00 0.00 H new ATOM 0 HG3 LYS A 41 25.692 -1.640 -8.434 1.00 0.00 H new ATOM 0 HD2 LYS A 41 26.443 -0.412 -5.830 1.00 0.00 H new ATOM 0 HD3 LYS A 41 25.555 0.641 -6.914 1.00 0.00 H new ATOM 0 HE2 LYS A 41 24.109 -1.685 -7.155 1.00 0.00 H new ATOM 0 HE3 LYS A 41 24.662 -1.812 -5.497 1.00 0.00 H new ATOM 0 HZ1 LYS A 41 22.550 -0.663 -5.630 1.00 0.00 H new ATOM 0 HZ2 LYS A 41 23.748 0.392 -5.051 1.00 0.00 H new ATOM 0 HZ3 LYS A 41 23.213 0.515 -6.658 1.00 0.00 H new ATOM 670 N HIS A 42 30.197 -1.711 -8.673 1.00 0.00 N ATOM 671 CA HIS A 42 31.648 -1.578 -8.691 1.00 0.00 C ATOM 672 C HIS A 42 32.069 -0.157 -8.331 1.00 0.00 C ATOM 673 O HIS A 42 33.291 0.102 -8.283 1.00 0.00 O ATOM 674 CB HIS A 42 32.199 -1.951 -10.068 1.00 0.00 C ATOM 675 CG HIS A 42 33.634 -2.378 -10.042 1.00 0.00 C ATOM 676 ND1 HIS A 42 34.668 -1.569 -10.462 1.00 0.00 N ATOM 677 CD2 HIS A 42 34.204 -3.540 -9.642 1.00 0.00 C ATOM 678 CE1 HIS A 42 35.812 -2.214 -10.321 1.00 0.00 C ATOM 679 NE2 HIS A 42 35.558 -3.410 -9.826 1.00 0.00 N ATOM 680 OXT HIS A 42 31.175 0.684 -8.099 1.00 0.00 O ATOM 0 H HIS A 42 29.692 -0.828 -8.751 1.00 0.00 H new ATOM 0 HA HIS A 42 32.059 -2.260 -7.946 1.00 0.00 H new ATOM 0 HB2 HIS A 42 31.596 -2.757 -10.486 1.00 0.00 H new ATOM 0 HB3 HIS A 42 32.095 -1.096 -10.736 1.00 0.00 H new ATOM 0 HD2 HIS A 42 33.690 -4.406 -9.252 1.00 0.00 H new ATOM 0 HE1 HIS A 42 36.790 -1.828 -10.569 1.00 0.00 H new ATOM 0 HE2 HIS A 42 36.256 -4.123 -9.614 1.00 0.00 H new TER 689 HIS A 42